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ASCIDIDEMIN
ID: ALA340160
Max Phase: Preclinical
Molecular Formula: C18H9N3O
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
ID: ALA340160
Max Phase: Preclinical
Molecular Formula: C18H9N3O
Molecular Weight: 283.29
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Ascididemin
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1c2cccnc2-c2nccc3c2c1nc1ccccc13
Standard InChI: InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H
Standard InChI Key: BTAIBIXHXSXUFN-UHFFFAOYSA-N
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Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 283.29 | Molecular Weight (Monoisotopic): 283.0746 | AlogP: 3.39 | #Rotatable Bonds: 0 |
Polar Surface Area: 55.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 1.89 | CX LogP: 2.98 | CX LogD: 2.98 |
Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: 0.46 |
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